[4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate

C27H28O3 — CID 23403218

IUPAC[4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate
SMILESCOc1ccc(C23C4C5CCC6C4C2(c2ccc(OC(C)=O)cc2)C6(C)C53C)cc1
InChIInChI=1S/C27H28O3/c1-15(28)30-19-11-7-17(8-12-19)27-23-21-14-13-20-22(23)26(27,24(20,2)25(21,27)3)16-5-9-18(29-4)10-6-16/h5-12,20-23H,13-14H2,1-4H3
InChIKeyHUJHIAAJJXWWKV-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.12
Rot. Bonds4

About [4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate

[4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate (PubChem CID 23403218) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is [4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate
PubChem CID23403218
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name[4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate
SMILESCOc1ccc(C23C4C5CCC6C4C2(c2ccc(OC(C)=O)cc2)C6(C)C53C)cc1
InChIInChI=1S/C27H28O3/c1-15(28)30-19-11-7-17(8-12-19)27-23-21-14-13-20-22(23)26(27,24(20,2)25(21,27)3)16-5-9-18(29-4)10-6-16/h5-12,20-23H,13-14H2,1-4H3
InChIKeyHUJHIAAJJXWWKV-UHFFFAOYSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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CID 90310480
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate;tungsten
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[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate
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[4-[1-(4-methoxyphenyl)-3,3,4,5-tetramethylcyclohexyl]phenyl] acetate
CID 22899840
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-[1-(4-methoxyphenyl)-2-prop-2-enylcyclohexyl]phenyl] acetate
CID 54509211
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
benzene;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;bis(propan-2-one)
CID 159006703
ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate
CID 158229898

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate?
The IUPAC name of [4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate (CID 23403218) is [4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate.
What is the SMILES notation for [4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate?
The canonical SMILES for [4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate is COc1ccc(C23C4C5CCC6C4C2(c2ccc(OC(C)=O)cc2)C6(C)C53C)cc1.
What is the InChIKey of [4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate?
The InChIKey is HUJHIAAJJXWWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O3/c1-15(28)30-19-11-7-17(8-12-19)27-23-21-14-13-20-22(23)26(27,24(20,2)25(21,27)3)16-5-9-18(29-4)10-6-16/h5-12,20-23H,13-14H2,1-4H3.
What are the key properties of [4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate?
[4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate has a molecular weight of 400.52 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate is sourced from PubChem (CID 23403218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).